WebJun 4, 2009 · In the present study, we employ density-functional theory (DFT) calculations to elucidate the effect of base sequence on the electrical conducting properties in DNA duplex. Because Au electrodes are metallic with no HOMO–LUMO energy gap, it is difficult to obtain SCF convergence for the DNA duplex + Au electrode system in DFT calculations. WebJun 6, 2024 · The hypochromism interactions indicated and intercalative binding between the aromatic-DNA base pairs and the complexes ... Oudayakumar K. et al., Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3, 5 ... complexes with bridging oximato group: Synthesis, crystal …
Homo-DNA: Nature
WebThe density functional theory C (DFT) was used for geometry optimization, HOMO and LUMO energies, HOMO–LUMO AC energy gap and dipole moment of the compounds. ... [22-24]. Furthermore, it is known that ligands, schiff bases and their metal complexes utilized as starting materials in the synthesis of organic or inorganic compounds for ... WebWhile, scaffold II (selenadiazole-pyrimidine hybrid) is made up of a selenadiazole ring system fused to a pyrimidine core with different alkyl/aryl-alkyl groups at N 1 and N 3. Synthesis, DFT calculations, and anti-proliferative evaluation of pyrimidine and selenadiazolopyrimidine derivatives as dual Topoisomerase II and HSP90 inhibitors cylshell dnvrp
Department of Human Genetics Emory School of Medicine
WebDec 22, 2011 · This study employs DFT (density functional theory) to investigate the formation of hydrazine-like (N-N) cross-linked structures between DNA base pair diradicals that are likely to result from the interaction of high linear energy transfer (LET) radiation, such as ion-beam radiation, with DNA. In our … WebJan 7, 2024 · In this study, we have studied the interaction of nucleobases, adenine (A), cytosine (C), guanine (G), and thymine (T) on the Au 20 … WebJan 1, 2013 · The DFT calculations revealed that the OH radical abstracts the hydrogen atom of a NH2 group of G or A base and induces a tautomeric reaction for an A-T base … cyl. screw din7984 m4x50-a2k